[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate

C21H24NO8P — CID 58177944

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)Oc1cc(-c2conc2-c2cc(C)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C21H24NO8P/c1-6-29-31(23,24)30-18-10-14(7-8-17(18)25-3)16-12-28-22-20(16)15-9-13(2)21(27-5)19(11-15)26-4/h7-12H,6H2,1-5H3,(H,23,24)
InChIKeyLNPYNECMINJJJX-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.86
Rot. Bonds9

About [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate

[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate (PubChem CID 58177944) has the molecular formula C21H24NO8P and a molecular weight of 449.40 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate
PubChem CID58177944
Molecular FormulaC21H24NO8P
Molecular Weight449.40 g/mol
Exact Mass449.12
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)Oc1cc(-c2conc2-c2cc(C)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C21H24NO8P/c1-6-29-31(23,24)30-18-10-14(7-8-17(18)25-3)16-12-28-22-20(16)15-9-13(2)21(27-5)19(11-15)26-4/h7-12H,6H2,1-5H3,(H,23,24)
InChIKeyLNPYNECMINJJJX-UHFFFAOYSA-N
XLogP4.86
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate (CID 58177944) is [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate is CCOP(=O)(O)Oc1cc(-c2conc2-c2cc(C)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate?
The InChIKey is LNPYNECMINJJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO8P/c1-6-29-31(23,24)30-18-10-14(7-8-17(18)25-3)16-12-28-22-20(16)15-9-13(2)21(27-5)19(11-15)26-4/h7-12H,6H2,1-5H3,(H,23,24).
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate has a molecular weight of 449.40 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyphenyl] ethyl hydrogen phosphate is sourced from PubChem (CID 58177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).